2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 606167
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(c2nccc(C#N)c2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C#N)Cc1ccccc1C
• InChI: InChI=1S/C20H23N3O/c1-16-5-2-3-6-18(16)12-20(15-24)8-4-10-23(14-20)19-11-17(13-21)7-9-22-19/h2-3,5-7,9,11,24H,4,8,10,12,14-15H2,1H3
• InChIKey: CEZARBRYKAITKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.718343
• LogD (pH = 7.4): 3.7185311
• Log P: 3.7185338
• 摩尔折射率: 96.8884 cm^3
• 极化性: 36.468597 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.35
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4